Information card for entry 4502986

Structure parameters

• Formula: C15 H20 N2 O6
• Calculated formula: C15 H20 N2 O6
• SMILES: C1(=O)CCCN1[C@H](C(=O)N)CC.c1(cc(c(cc1)C(=O)O)O)O
• Title of publication: Advances in Pharmaceutical Co-crystal Screening: Effective Co-crystal Screening through Structural Resemblance
• Authors of publication: Springuel, Géraldine; Norberg, Bernadette; Robeyns, Koen; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 475
• a: 6.6134 ± 0.0003 Å
• b: 13.1291 ± 0.0007 Å
• c: 18.8114 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.36 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No